============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 31 1.000 4.629 4.900 12.435 -99.200 -91.000 PHE 49 1.000 6.486 -3.225 4.410 -99.200 -91.000 TYR 52 0.840 2.862 -5.906 0.829 -99.200 -91.000 HIS 61 0.900 13.546 7.803 9.864 -99.200 -91.000 TYR 64 0.840 10.438 6.160 13.217 -99.200 -91.000 PHE 66 1.000 7.599 7.546 8.477 -99.200 -91.000 TYR 69 0.840 3.485 0.999 -0.754 -99.200 -91.000 HIS 74 0.900 0.321 -0.236 -6.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf1A2 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 1wf1A2 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.67 1wf1A2 SER 2 H -0.00 0.09 0.13 -0.55 8.46 8.13 1wf1A2 SER 2 HA 0.00 0.22 0.97 -0.75 4.49 4.93 1wf1A2 SER 2 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 1wf1A2 SER 2 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.88 1wf1A2 SER 3 H 0.00 0.19 0.22 -0.55 8.46 8.32 1wf1A2 SER 3 HA 0.00 0.24 0.87 -0.75 4.49 4.85 1wf1A2 SER 3 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 1wf1A2 SER 3 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1wf1A2 GLY 4 H 0.00 0.28 0.08 -0.55 8.43 8.24 1wf1A2 GLY 4 HA2 0.00 -0.08 0.44 -0.51 4.01 3.86 1wf1A2 GLY 4 HA3 0.00 0.08 0.46 -0.51 4.01 4.05 1wf1A2 SER 5 H 0.00 0.04 0.12 -0.55 8.46 8.08 1wf1A2 SER 5 HA 0.01 0.01 0.38 -0.75 4.49 4.14 1wf1A2 SER 5 HB2 0.01 0.27 -0.04 -0.04 3.95 4.15 1wf1A2 SER 5 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 1wf1A2 SER 6 H 0.01 0.20 0.04 -0.55 8.46 8.16 1wf1A2 SER 6 HA 0.00 0.08 0.49 -0.75 4.49 4.31 1wf1A2 SER 6 HB2 0.00 -0.03 0.05 -0.04 3.95 3.94 1wf1A2 SER 6 HB3 0.00 0.17 0.05 -0.04 3.93 4.11 1wf1A2 GLY 7 H 0.01 0.14 0.11 -0.55 8.43 8.14 1wf1A2 GLY 7 HA2 0.01 0.05 0.34 -0.51 4.01 3.91 1wf1A2 GLY 7 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1wf1A2 MET 8 H 0.01 0.03 0.14 -0.55 8.47 8.10 1wf1A2 MET 8 HA 0.01 0.17 0.62 -0.75 4.52 4.57 1wf1A2 MET 8 HB2 0.02 0.04 -0.30 -0.04 2.15 1.86 1wf1A2 MET 8 HB3 0.02 -0.03 0.07 -0.04 2.03 2.04 1wf1A2 MET 8 HG2 0.01 -0.04 -0.03 -0.04 2.63 2.54 1wf1A2 MET 8 HG3 0.01 0.01 0.12 -0.04 2.56 2.65 1wf1A2 MET 8 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 1wf1A2 SER 9 H 0.01 0.26 0.25 -0.55 8.46 8.43 1wf1A2 SER 9 HA 0.01 0.11 0.57 -0.75 4.49 4.42 1wf1A2 SER 9 HB2 0.01 0.02 0.13 -0.04 3.95 4.06 1wf1A2 SER 9 HB3 0.01 0.11 -0.22 -0.04 3.93 3.79 1wf1A2 LEU 10 H 0.00 0.16 0.18 -0.55 8.37 8.16 1wf1A2 LEU 10 HA 0.00 0.16 0.86 -0.75 4.35 4.62 1wf1A2 LEU 10 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 1wf1A2 LEU 10 HB3 -0.00 0.00 0.07 -0.04 1.64 1.67 1wf1A2 LEU 10 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1wf1A2 LEU 10 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1wf1A2 LEU 10 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1wf1A2 LYS 11 H -0.00 0.37 0.29 -0.55 8.42 8.52 1wf1A2 LYS 11 HA -0.01 0.06 0.52 -0.75 4.32 4.13 1wf1A2 LYS 11 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.84 1wf1A2 LYS 11 HB3 -0.01 0.12 -0.25 -0.04 1.79 1.62 1wf1A2 LYS 11 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 1wf1A2 LYS 11 HG3 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1wf1A2 LYS 11 HD2 0.01 -0.01 -0.45 -0.04 1.69 1.19 1wf1A2 LYS 11 HD3 0.01 0.09 -0.07 -0.04 1.68 1.67 1wf1A2 LYS 11 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1wf1A2 LYS 11 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 1wf1A2 LEU 12 H -0.03 0.06 0.09 -0.55 8.37 7.95 1wf1A2 LEU 12 HA -0.04 -0.01 0.42 -0.75 4.35 3.97 1wf1A2 LEU 12 HB2 -0.04 0.19 -0.20 -0.04 1.64 1.56 1wf1A2 LEU 12 HB3 -0.04 0.05 0.03 -0.04 1.64 1.64 1wf1A2 LEU 12 HG -0.08 -0.03 0.03 -0.04 1.64 1.52 1wf1A2 LEU 12 HD13 -0.11 0.01 -0.14 -0.04 0.93 0.64 1wf1A2 LEU 12 HD23 -0.12 0.02 -0.03 -0.04 0.89 0.72 1wf1A2 GLN 13 H -0.03 0.27 0.20 -0.55 8.47 8.37 1wf1A2 GLN 13 HA -0.01 0.15 0.65 -0.75 4.36 4.39 1wf1A2 GLN 13 HB2 -0.01 -0.09 -0.18 -0.04 2.15 1.83 1wf1A2 GLN 13 HB3 -0.01 0.06 -0.15 -0.04 2.02 1.88 1wf1A2 GLN 13 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1wf1A2 GLN 13 HG3 -0.01 0.28 0.13 -0.04 2.39 2.76 1wf1A2 GLN 13 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1wf1A2 GLN 13 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1wf1A2 ALA 14 H -0.01 0.14 0.12 -0.55 8.40 8.11 1wf1A2 ALA 14 HA -0.01 0.11 0.52 -0.75 4.34 4.21 1wf1A2 ALA 14 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1wf1A2 SER 15 H -0.01 0.30 0.24 -0.55 8.46 8.44 1wf1A2 SER 15 HA -0.01 0.07 0.57 -0.75 4.49 4.36 1wf1A2 SER 15 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1wf1A2 SER 15 HB3 -0.01 0.12 -0.16 -0.04 3.93 3.84 1wf1A2 ASN 16 H -0.01 0.34 0.19 -0.55 8.53 8.51 1wf1A2 ASN 16 HA -0.01 0.11 0.78 -0.75 4.76 4.88 1wf1A2 ASN 16 HB2 -0.01 0.02 -0.08 -0.04 2.88 2.77 1wf1A2 ASN 16 HB3 -0.01 0.01 -0.07 -0.04 2.79 2.68 1wf1A2 ASN 16 HD21 -0.01 -0.25 0.07 -0.04 7.03 6.80 1wf1A2 ASN 16 HD22 -0.01 0.10 -0.03 -0.04 7.74 7.75 1wf1A2 VAL 17 H -0.01 -0.05 0.12 -0.55 8.24 7.76 1wf1A2 VAL 17 HA -0.01 0.14 0.43 -0.75 4.13 3.94 1wf1A2 VAL 17 HB -0.01 0.23 0.00 -0.04 2.12 2.30 1wf1A2 VAL 17 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.80 1wf1A2 VAL 17 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1wf1A2 THR 18 H -0.01 0.05 0.14 -0.55 8.28 7.91 1wf1A2 THR 18 HA -0.01 0.11 0.39 -0.75 4.39 4.13 1wf1A2 THR 18 HB -0.01 0.10 0.01 -0.04 4.32 4.38 1wf1A2 THR 18 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 1wf1A2 ASN 19 H -0.01 -0.12 -0.16 -0.55 8.53 7.69 1wf1A2 ASN 19 HA -0.01 -0.04 0.31 -0.75 4.76 4.26 1wf1A2 ASN 19 HB2 -0.01 0.22 -0.44 -0.04 2.88 2.61 1wf1A2 ASN 19 HB3 -0.01 0.02 0.29 -0.04 2.79 3.05 1wf1A2 ASN 19 HD21 -0.00 0.09 -0.05 -0.04 7.03 7.02 1wf1A2 ASN 19 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.61 1wf1A2 LYS 20 H -0.01 0.19 0.13 -0.55 8.42 8.17 1wf1A2 LYS 20 HA -0.01 0.19 0.60 -0.75 4.32 4.34 1wf1A2 LYS 20 HB2 -0.01 -0.12 -0.26 -0.04 1.87 1.44 1wf1A2 LYS 20 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1wf1A2 LYS 20 HG2 -0.01 -0.06 0.11 -0.04 1.46 1.46 1wf1A2 LYS 20 HG3 -0.01 0.36 0.03 -0.04 1.46 1.81 1wf1A2 LYS 20 HD2 -0.01 -0.07 -0.10 -0.04 1.69 1.47 1wf1A2 LYS 20 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1wf1A2 LYS 20 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1wf1A2 LYS 20 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1wf1A2 ASN 21 H -0.01 0.11 0.09 -0.55 8.53 8.18 1wf1A2 ASN 21 HA -0.01 0.04 0.31 -0.75 4.76 4.34 1wf1A2 ASN 21 HB2 -0.02 0.12 -0.48 -0.04 2.88 2.46 1wf1A2 ASN 21 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.73 1wf1A2 ASN 21 HD21 -0.02 -0.15 0.08 -0.04 7.03 6.89 1wf1A2 ASN 21 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.71 1wf1A2 ASP 22 H -0.02 0.16 0.10 -0.55 8.40 8.09 1wf1A2 ASP 22 HA -0.01 0.31 0.93 -0.75 4.63 5.11 1wf1A2 ASP 22 HB2 -0.01 -0.08 0.05 -0.04 2.71 2.63 1wf1A2 ASP 22 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 1wf1A2 PRO 23 HA -0.01 0.07 0.52 -0.51 4.44 4.51 1wf1A2 PRO 23 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 1wf1A2 PRO 23 HB3 -0.01 0.08 0.04 -0.04 2.02 2.10 1wf1A2 PRO 23 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 1wf1A2 PRO 23 HG3 -0.01 0.10 -0.01 -0.04 2.03 2.07 1wf1A2 PRO 23 HD2 -0.01 0.06 0.20 -0.04 3.68 3.88 1wf1A2 PRO 23 HD3 -0.01 0.55 0.09 -0.04 3.65 4.24 1wf1A2 LYS 24 H -0.01 0.10 -0.48 -0.55 8.42 7.48 1wf1A2 LYS 24 HA 0.00 0.09 0.30 -0.75 4.32 3.95 1wf1A2 LYS 24 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.80 1wf1A2 LYS 24 HB3 -0.00 0.06 -0.08 -0.04 1.79 1.73 1wf1A2 LYS 24 HG2 0.00 0.04 0.07 -0.04 1.46 1.53 1wf1A2 LYS 24 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1wf1A2 LYS 24 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1wf1A2 LYS 24 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1wf1A2 LYS 24 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1wf1A2 LYS 24 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1wf1A2 SER 25 H -0.01 0.10 -0.68 -0.55 8.46 7.33 1wf1A2 SER 25 HA 0.01 0.24 0.81 -0.75 4.49 4.79 1wf1A2 SER 25 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 1wf1A2 SER 25 HB3 -0.02 0.00 -0.10 -0.04 3.93 3.77 1wf1A2 ILE 26 H -0.00 -0.06 -0.06 -0.55 8.25 7.58 1wf1A2 ILE 26 HA 0.02 0.02 0.31 -0.75 4.18 3.78 1wf1A2 ILE 26 HB -0.00 -0.09 0.18 -0.04 1.89 1.94 1wf1A2 ILE 26 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.36 1wf1A2 ILE 26 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 1wf1A2 ILE 26 HG23 0.01 0.05 -0.07 -0.04 0.93 0.88 1wf1A2 ILE 26 HD13 -0.00 0.04 -0.16 -0.04 0.88 0.72 1wf1A2 ASN 27 H 0.01 0.37 -0.52 -0.55 8.53 7.85 1wf1A2 ASN 27 HA 0.02 -0.03 0.26 -0.75 4.76 4.26 1wf1A2 ASN 27 HB2 0.02 0.12 -0.04 -0.04 2.88 2.94 1wf1A2 ASN 27 HB3 0.02 -0.06 -0.10 -0.04 2.79 2.61 1wf1A2 ASN 27 HD21 0.00 -0.13 -0.20 -0.04 7.03 6.66 1wf1A2 ASN 27 HD22 0.01 0.46 -0.01 -0.04 7.74 8.16 1wf1A2 SER 28 H 0.06 0.28 -0.28 -0.55 8.46 7.96 1wf1A2 SER 28 HA 0.08 0.17 0.96 -0.75 4.49 4.95 1wf1A2 SER 28 HB2 0.15 0.06 -0.14 -0.04 3.95 3.98 1wf1A2 SER 28 HB3 0.13 0.02 -0.09 -0.04 3.93 3.95 1wf1A2 ARG 29 H 0.13 0.31 0.16 -0.55 8.46 8.50 1wf1A2 ARG 29 HA 0.19 0.19 0.99 -0.75 4.34 4.96 1wf1A2 ARG 29 HB2 0.08 0.27 -0.17 -0.04 1.90 2.03 1wf1A2 ARG 29 HB3 0.11 -0.05 0.01 -0.04 1.80 1.82 1wf1A2 ARG 29 HG2 0.25 0.00 -0.07 -0.04 1.67 1.80 1wf1A2 ARG 29 HG3 0.12 -0.02 -0.02 -0.04 1.67 1.71 1wf1A2 ARG 29 HD2 -0.00 0.02 -0.17 -0.04 3.22 3.03 1wf1A2 ARG 29 HD3 0.03 -0.04 -0.12 -0.04 3.22 3.06 1wf1A2 VAL 30 H 0.24 0.37 0.31 -0.55 8.24 8.61 1wf1A2 VAL 30 HA 0.22 0.22 0.95 -0.75 4.13 4.77 1wf1A2 VAL 30 HB 0.32 0.04 0.07 -0.04 2.12 2.51 1wf1A2 VAL 30 HG13 0.26 -0.00 -0.23 -0.04 0.97 0.96 1wf1A2 VAL 30 HG23 0.29 0.01 -0.29 -0.04 0.95 0.92 1wf1A2 PHE 31 H 0.27 0.59 0.24 -0.55 8.34 8.89 1wf1A2 PHE 31 HA -0.08 0.16 1.04 -0.75 4.62 4.98 1wf1A2 PHE 31 HB2 0.14 -0.05 -0.08 -0.04 3.15 3.12 1wf1A2 PHE 31 HB3 0.03 0.07 0.12 -0.04 3.06 3.24 1wf1A2 PHE 31 HD2 -0.26 -0.01 -0.05 -0.04 7.28 6.92 1wf1A2 PHE 31 HE2 -0.39 -0.01 -0.09 -0.04 7.38 6.85 1wf1A2 PHE 31 HZ -0.27 -0.01 -0.08 -0.04 7.32 6.91 1wf1A2 ILE 32 H -0.32 0.72 0.31 -0.55 8.25 8.41 1wf1A2 ILE 32 HA -0.13 0.10 0.68 -0.75 4.18 4.07 1wf1A2 ILE 32 HB -0.23 0.05 0.25 -0.04 1.89 1.91 1wf1A2 ILE 32 HG12 0.20 0.03 -0.11 -0.04 1.49 1.57 1wf1A2 ILE 32 HG13 0.04 -0.10 -0.22 -0.04 1.21 0.88 1wf1A2 ILE 32 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.75 1wf1A2 ILE 32 HD13 -0.58 0.01 -0.23 -0.04 0.88 0.03 1wf1A2 GLY 33 H -0.25 0.77 0.29 -0.55 8.43 8.69 1wf1A2 GLY 33 HA2 -0.35 0.13 0.92 -0.51 4.01 4.20 1wf1A2 GLY 33 HA3 -0.24 0.05 0.42 -0.51 4.01 3.73 1wf1A2 ASN 34 H -0.00 0.18 0.20 -0.55 8.53 8.36 1wf1A2 ASN 34 HA 0.01 0.06 0.32 -0.75 4.76 4.40 1wf1A2 ASN 34 HB2 0.02 -0.05 -0.08 -0.04 2.88 2.72 1wf1A2 ASN 34 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 1wf1A2 ASN 34 HD21 0.02 0.35 -0.09 -0.04 7.03 7.27 1wf1A2 ASN 34 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 1wf1A2 LEU 35 H -0.03 0.33 -0.65 -0.55 8.37 7.48 1wf1A2 LEU 35 HA -0.01 0.11 0.80 -0.75 4.35 4.49 1wf1A2 LEU 35 HB2 -0.06 0.19 -0.22 -0.04 1.64 1.50 1wf1A2 LEU 35 HB3 -0.07 -0.02 -0.22 -0.04 1.64 1.29 1wf1A2 LEU 35 HG -0.04 -0.34 -0.13 -0.04 1.64 1.09 1wf1A2 LEU 35 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1wf1A2 LEU 35 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.64 1wf1A2 ASN 36 H -0.01 0.23 0.13 -0.55 8.53 8.34 1wf1A2 ASN 36 HA -0.01 0.15 0.27 -0.75 4.76 4.42 1wf1A2 ASN 36 HB2 -0.00 0.12 0.16 -0.04 2.88 3.12 1wf1A2 ASN 36 HB3 -0.01 -0.35 0.04 -0.04 2.79 2.43 1wf1A2 ASN 36 HD21 -0.00 -0.11 0.02 -0.04 7.03 6.89 1wf1A2 ASN 36 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 1wf1A2 THR 37 H -0.03 0.02 -0.42 -0.55 8.28 7.30 1wf1A2 THR 37 HA -0.05 0.10 0.20 -0.75 4.39 3.88 1wf1A2 THR 37 HB -0.09 0.02 0.10 -0.04 4.32 4.31 1wf1A2 THR 37 HG23 -0.11 -0.08 -0.08 -0.04 1.22 0.92 1wf1A2 ALA 38 H -0.02 -0.27 -0.74 -0.55 8.40 6.82 1wf1A2 ALA 38 HA -0.02 0.25 0.85 -0.75 4.34 4.66 1wf1A2 ALA 38 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.39 1wf1A2 LEU 39 H -0.01 -0.24 0.03 -0.55 8.37 7.59 1wf1A2 LEU 39 HA -0.01 0.29 0.87 -0.75 4.35 4.75 1wf1A2 LEU 39 HB2 -0.00 -0.05 0.00 -0.04 1.64 1.55 1wf1A2 LEU 39 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 1wf1A2 LEU 39 HG -0.01 -0.10 -0.09 -0.04 1.64 1.40 1wf1A2 LEU 39 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 1wf1A2 LEU 39 HD23 -0.01 0.09 -0.32 -0.04 0.89 0.62 1wf1A2 VAL 40 H -0.01 -0.16 0.04 -0.55 8.24 7.55 1wf1A2 VAL 40 HA -0.00 0.06 0.50 -0.75 4.13 3.94 1wf1A2 VAL 40 HB -0.02 -0.02 0.05 -0.04 2.12 2.10 1wf1A2 VAL 40 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 1wf1A2 VAL 40 HG23 0.01 -0.02 0.04 -0.04 0.95 0.93 1wf1A2 LYS 41 H -0.01 0.06 0.18 -0.55 8.42 8.10 1wf1A2 LYS 41 HA -0.04 0.33 0.70 -0.75 4.32 4.55 1wf1A2 LYS 41 HB2 -0.02 -0.17 0.08 -0.04 1.87 1.72 1wf1A2 LYS 41 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 1wf1A2 LYS 41 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.42 1wf1A2 LYS 41 HG3 -0.02 0.14 -0.35 -0.04 1.46 1.18 1wf1A2 LYS 41 HD2 -0.01 0.21 0.06 -0.04 1.69 1.91 1wf1A2 LYS 41 HD3 -0.01 -0.17 0.13 -0.04 1.68 1.59 1wf1A2 LYS 41 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.87 1wf1A2 LYS 41 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1wf1A2 LYS 42 H -0.04 0.21 0.16 -0.55 8.42 8.20 1wf1A2 LYS 42 HA -0.06 0.18 0.59 -0.75 4.32 4.28 1wf1A2 LYS 42 HB2 -0.06 0.06 0.09 -0.04 1.87 1.91 1wf1A2 LYS 42 HB3 -0.04 0.03 0.10 -0.04 1.79 1.83 1wf1A2 LYS 42 HG2 -0.04 0.05 -0.13 -0.04 1.46 1.30 1wf1A2 LYS 42 HG3 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1wf1A2 LYS 42 HD2 -0.05 -0.08 -0.33 -0.04 1.69 1.19 1wf1A2 LYS 42 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 1wf1A2 LYS 42 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1wf1A2 LYS 42 HE3 -0.04 0.22 -0.01 -0.04 2.99 3.12 1wf1A2 SER 43 H -0.02 0.09 0.06 -0.55 8.46 8.04 1wf1A2 SER 43 HA -0.01 0.15 0.37 -0.75 4.49 4.24 1wf1A2 SER 43 HB2 -0.01 -0.03 0.13 -0.04 3.95 3.99 1wf1A2 SER 43 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.87 1wf1A2 ASP 44 H -0.01 -0.04 -0.54 -0.55 8.40 7.26 1wf1A2 ASP 44 HA 0.01 0.19 0.49 -0.75 4.63 4.57 1wf1A2 ASP 44 HB2 0.00 -0.15 0.10 -0.04 2.71 2.62 1wf1A2 ASP 44 HB3 0.02 0.10 -0.06 -0.04 2.70 2.72 1wf1A2 VAL 45 H 0.01 0.40 -0.05 -0.55 8.24 8.05 1wf1A2 VAL 45 HA 0.14 0.04 0.28 -0.75 4.13 3.85 1wf1A2 VAL 45 HB -0.01 0.04 0.10 -0.04 2.12 2.21 1wf1A2 VAL 45 HG13 -0.10 -0.01 -0.03 -0.04 0.97 0.79 1wf1A2 VAL 45 HG23 -0.12 -0.01 -0.02 -0.04 0.95 0.76 1wf1A2 GLU 46 H 0.01 0.23 -1.03 -0.55 8.60 7.26 1wf1A2 GLU 46 HA 0.01 0.03 0.42 -0.75 4.29 4.01 1wf1A2 GLU 46 HB2 0.00 0.08 0.09 -0.04 2.09 2.22 1wf1A2 GLU 46 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.89 1wf1A2 GLU 46 HG2 -0.04 -0.08 -0.01 -0.04 2.34 2.16 1wf1A2 GLU 46 HG3 -0.03 -0.09 -0.16 -0.04 2.34 2.02 1wf1A2 THR 47 H 0.03 0.42 0.02 -0.55 8.28 8.21 1wf1A2 THR 47 HA 0.03 0.01 0.40 -0.75 4.39 4.07 1wf1A2 THR 47 HB 0.02 0.07 0.18 -0.04 4.32 4.55 1wf1A2 THR 47 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1wf1A2 ILE 48 H 0.13 0.21 -0.88 -0.55 8.25 7.15 1wf1A2 ILE 48 HA -0.00 0.10 0.51 -0.75 4.18 4.04 1wf1A2 ILE 48 HB 0.35 0.11 0.09 -0.04 1.89 2.40 1wf1A2 ILE 48 HG12 0.04 0.02 -0.12 -0.04 1.49 1.39 1wf1A2 ILE 48 HG13 0.07 0.16 -0.30 -0.04 1.21 1.10 1wf1A2 ILE 48 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 1wf1A2 ILE 48 HD13 0.10 -0.05 -0.20 -0.04 0.88 0.69 1wf1A2 PHE 49 H 0.50 0.49 0.05 -0.55 8.34 8.82 1wf1A2 PHE 49 HA 0.14 0.15 0.67 -0.75 4.62 4.83 1wf1A2 PHE 49 HB2 0.15 0.07 0.15 -0.04 3.15 3.48 1wf1A2 PHE 49 HB3 0.47 -0.02 -0.02 -0.04 3.06 3.45 1wf1A2 PHE 49 HD2 0.22 0.03 -0.00 -0.04 7.28 7.48 1wf1A2 PHE 49 HE2 0.08 -0.04 -0.09 -0.04 7.38 7.29 1wf1A2 PHE 49 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.21 1wf1A2 SER 50 H 0.17 0.94 0.12 -0.55 8.46 9.14 1wf1A2 SER 50 HA 0.17 0.06 0.14 -0.75 4.49 4.12 1wf1A2 SER 50 HB2 0.06 0.01 -0.03 -0.04 3.95 3.96 1wf1A2 SER 50 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.90 1wf1A2 LYS 51 H -0.13 0.17 -1.08 -0.55 8.42 6.82 1wf1A2 LYS 51 HA -0.09 0.01 0.31 -0.75 4.32 3.79 1wf1A2 LYS 51 HB2 -0.20 -0.06 0.02 -0.04 1.87 1.59 1wf1A2 LYS 51 HB3 -0.21 0.11 -0.01 -0.04 1.79 1.63 1wf1A2 LYS 51 HG2 -1.06 0.13 -0.00 -0.04 1.46 0.48 1wf1A2 LYS 51 HG3 -0.85 -0.03 -0.34 -0.04 1.46 0.20 1wf1A2 LYS 51 HD2 -0.56 -0.02 -0.03 -0.04 1.69 1.03 1wf1A2 LYS 51 HD3 -0.27 -0.09 -0.04 -0.04 1.68 1.24 1wf1A2 LYS 51 HE2 -0.16 -0.12 0.03 -0.04 2.99 2.69 1wf1A2 LYS 51 HE3 -0.25 0.14 0.12 -0.04 2.99 2.95 1wf1A2 TYR 52 H -0.18 0.86 -0.17 -0.55 8.29 8.25 1wf1A2 TYR 52 HA -0.06 0.01 0.46 -0.75 4.56 4.22 1wf1A2 TYR 52 HB2 0.14 0.15 0.08 -0.04 3.06 3.39 1wf1A2 TYR 52 HB3 -0.10 -0.08 0.10 -0.04 2.98 2.85 1wf1A2 TYR 52 HD2 0.06 -0.02 0.02 -0.04 7.15 7.16 1wf1A2 TYR 52 HE2 -0.47 -0.02 -0.07 -0.04 6.85 6.25 1wf1A2 GLY 53 H 0.17 0.28 -0.60 -0.55 8.43 7.74 1wf1A2 GLY 53 HA2 0.05 -0.05 0.30 -0.51 4.01 3.80 1wf1A2 GLY 53 HA3 0.08 0.04 0.70 -0.51 4.01 4.32 1wf1A2 ARG 54 H 0.14 0.08 0.12 -0.55 8.46 8.24 1wf1A2 ARG 54 HA 0.10 -0.01 0.37 -0.75 4.34 4.05 1wf1A2 ARG 54 HB2 0.09 -0.01 0.15 -0.04 1.90 2.09 1wf1A2 ARG 54 HB3 0.11 -0.04 0.01 -0.04 1.80 1.84 1wf1A2 ARG 54 HG2 0.04 0.01 -0.07 -0.04 1.67 1.61 1wf1A2 ARG 54 HG3 0.04 0.05 0.03 -0.04 1.67 1.75 1wf1A2 ARG 54 HD2 0.03 -0.01 0.02 -0.04 3.22 3.23 1wf1A2 ARG 54 HD3 0.05 -0.01 0.04 -0.04 3.22 3.25 1wf1A2 VAL 55 H 0.02 0.04 0.18 -0.55 8.24 7.93 1wf1A2 VAL 55 HA -0.20 0.13 0.86 -0.75 4.13 4.17 1wf1A2 VAL 55 HB -0.39 0.16 0.10 -0.04 2.12 1.95 1wf1A2 VAL 55 HG13 -0.15 0.03 -0.07 -0.04 0.97 0.74 1wf1A2 VAL 55 HG23 -0.08 -0.05 -0.18 -0.04 0.95 0.61 1wf1A2 ALA 56 H -0.07 0.35 0.05 -0.55 8.40 8.18 1wf1A2 ALA 56 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1wf1A2 ALA 56 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.20 1wf1A2 GLY 57 H -0.08 0.26 0.04 -0.55 8.43 8.10 1wf1A2 GLY 57 HA2 -0.03 0.17 0.64 -0.51 4.01 4.28 1wf1A2 GLY 57 HA3 -0.02 0.02 0.23 -0.51 4.01 3.73 1wf1A2 CYS 58 H -0.02 0.29 0.15 -0.55 8.50 8.37 1wf1A2 CYS 58 HA -0.02 0.26 0.94 -0.75 4.58 4.99 1wf1A2 CYS 58 HB2 -0.06 -0.02 -0.01 -0.04 2.97 2.84 1wf1A2 CYS 58 HB3 -0.08 0.06 -0.01 -0.04 2.97 2.90 1wf1A2 SER 59 H 0.08 0.57 0.16 -0.55 8.46 8.72 1wf1A2 SER 59 HA -0.00 0.15 0.81 -0.75 4.49 4.69 1wf1A2 SER 59 HB2 0.52 -0.00 -0.01 -0.04 3.95 4.42 1wf1A2 SER 59 HB3 0.15 0.09 0.03 -0.04 3.93 4.15 1wf1A2 VAL 60 H -0.11 0.17 0.13 -0.55 8.24 7.88 1wf1A2 VAL 60 HA -0.08 0.10 1.05 -0.75 4.13 4.45 1wf1A2 VAL 60 HB -0.11 -0.06 0.13 -0.04 2.12 2.03 1wf1A2 VAL 60 HG13 -0.11 0.06 -0.15 -0.04 0.97 0.73 1wf1A2 VAL 60 HG23 -0.09 0.00 -0.15 -0.04 0.95 0.68 1wf1A2 HIS 61 H -0.19 0.88 0.61 -0.55 8.41 9.17 1wf1A2 HIS 61 HA -0.22 0.17 0.98 -0.75 4.63 4.80 1wf1A2 HIS 61 HB2 -1.62 0.01 -0.08 -0.04 3.26 1.53 1wf1A2 HIS 61 HB3 -0.65 -0.01 0.01 -0.04 3.20 2.50 1wf1A2 HIS 61 HD2 0.11 0.11 -0.35 -0.04 6.97 6.79 1wf1A2 HIS 61 HE1 0.10 0.00 -0.06 -0.04 7.75 7.74 1wf1A2 LYS 62 H -0.13 0.13 0.13 -0.55 8.42 8.00 1wf1A2 LYS 62 HA -0.10 0.16 0.54 -0.75 4.32 4.17 1wf1A2 LYS 62 HB2 -0.05 -0.04 0.20 -0.04 1.87 1.93 1wf1A2 LYS 62 HB3 -0.02 -0.00 0.20 -0.04 1.79 1.92 1wf1A2 LYS 62 HG2 -0.03 0.06 0.00 -0.04 1.46 1.45 1wf1A2 LYS 62 HG3 -0.05 0.09 0.05 -0.04 1.46 1.51 1wf1A2 LYS 62 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 1wf1A2 LYS 62 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1wf1A2 LYS 62 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 1wf1A2 LYS 62 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1wf1A2 GLY 63 H -0.11 0.33 0.23 -0.55 8.43 8.33 1wf1A2 GLY 63 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 1wf1A2 GLY 63 HA3 0.11 0.12 0.77 -0.51 4.01 4.50 1wf1A2 TYR 64 H -0.41 0.38 -0.10 -0.55 8.29 7.62 1wf1A2 TYR 64 HA -0.23 0.07 0.63 -0.75 4.56 4.27 1wf1A2 TYR 64 HB2 -0.73 0.12 0.07 -0.04 3.06 2.49 1wf1A2 TYR 64 HB3 -0.31 -0.01 -0.11 -0.04 2.98 2.50 1wf1A2 TYR 64 HD2 -0.34 0.00 -0.38 -0.04 7.15 6.40 1wf1A2 TYR 64 HE2 -0.11 0.03 -0.14 -0.04 6.85 6.58 1wf1A2 ALA 65 H -0.30 0.94 0.45 -0.55 8.40 8.94 1wf1A2 ALA 65 HA -0.06 0.12 1.00 -0.75 4.34 4.65 1wf1A2 ALA 65 HB3 -0.15 -0.00 0.01 -0.04 1.41 1.23 1wf1A2 PHE 66 H 0.18 0.96 0.45 -0.55 8.34 9.39 1wf1A2 PHE 66 HA 0.03 0.28 1.11 -0.75 4.62 5.28 1wf1A2 PHE 66 HB2 0.10 -0.03 0.17 -0.04 3.15 3.36 1wf1A2 PHE 66 HB3 0.06 -0.00 0.02 -0.04 3.06 3.10 1wf1A2 PHE 66 HD2 0.18 0.08 -0.01 -0.04 7.28 7.49 1wf1A2 PHE 66 HE2 0.17 -0.01 -0.10 -0.04 7.38 7.41 1wf1A2 PHE 66 HZ 0.07 0.01 -0.09 -0.04 7.32 7.27 1wf1A2 VAL 67 H 0.20 0.45 0.29 -0.55 8.24 8.63 1wf1A2 VAL 67 HA -0.09 0.18 0.91 -0.75 4.13 4.38 1wf1A2 VAL 67 HB -0.00 -0.05 0.04 -0.04 2.12 2.07 1wf1A2 VAL 67 HG13 -0.33 0.01 -0.16 -0.04 0.97 0.44 1wf1A2 VAL 67 HG23 -0.44 -0.02 -0.36 -0.04 0.95 0.09 1wf1A2 GLN 68 H -0.11 1.02 0.41 -0.55 8.47 9.25 1wf1A2 GLN 68 HA 0.04 0.22 1.12 -0.75 4.36 4.98 1wf1A2 GLN 68 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 1wf1A2 GLN 68 HB3 -0.04 -0.20 0.21 -0.04 2.02 1.95 1wf1A2 GLN 68 HG2 0.00 -0.08 0.00 -0.04 2.40 2.28 1wf1A2 GLN 68 HG3 0.02 0.12 0.02 -0.04 2.39 2.51 1wf1A2 GLN 68 HE21 0.05 0.08 0.23 -0.04 6.97 7.29 1wf1A2 GLN 68 HE22 0.05 0.10 0.12 -0.04 7.69 7.92 1wf1A2 TYR 69 H 0.18 0.82 0.33 -0.55 8.29 9.07 1wf1A2 TYR 69 HA 0.08 0.11 1.02 -0.75 4.56 5.02 1wf1A2 TYR 69 HB2 0.07 0.04 -0.11 -0.04 3.06 3.02 1wf1A2 TYR 69 HB3 0.10 -0.16 0.02 -0.04 2.98 2.89 1wf1A2 TYR 69 HD2 0.16 0.02 -0.30 -0.04 7.15 6.99 1wf1A2 TYR 69 HE2 0.23 0.07 -0.20 -0.04 6.85 6.90 1wf1A2 SER 70 H 0.18 0.17 0.19 -0.55 8.46 8.45 1wf1A2 SER 70 HA 0.03 0.20 0.75 -0.75 4.49 4.72 1wf1A2 SER 70 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 1wf1A2 SER 70 HB3 0.04 0.05 0.08 -0.04 3.93 4.06 1wf1A2 ASN 71 H -0.14 0.04 0.13 -0.55 8.53 8.01 1wf1A2 ASN 71 HA -0.09 0.32 0.92 -0.75 4.76 5.16 1wf1A2 ASN 71 HB2 -0.81 0.09 0.13 -0.04 2.88 2.24 1wf1A2 ASN 71 HB3 -0.26 -0.38 0.06 -0.04 2.79 2.18 1wf1A2 ASN 71 HD21 -0.28 0.02 0.03 -0.04 7.03 6.75 1wf1A2 ASN 71 HD22 -0.06 0.06 0.03 -0.04 7.74 7.72 1wf1A2 GLU 72 H -0.03 0.23 0.15 -0.55 8.60 8.40 1wf1A2 GLU 72 HA 0.01 0.20 0.51 -0.75 4.29 4.26 1wf1A2 GLU 72 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 1wf1A2 GLU 72 HB3 0.01 0.12 0.05 -0.04 1.99 2.13 1wf1A2 GLU 72 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.37 1wf1A2 GLU 72 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1wf1A2 ARG 73 H -0.01 -0.00 -0.23 -0.55 8.46 7.66 1wf1A2 ARG 73 HA -0.01 0.20 0.72 -0.75 4.34 4.50 1wf1A2 ARG 73 HB2 0.15 -0.01 0.06 -0.04 1.90 2.06 1wf1A2 ARG 73 HB3 0.06 0.09 0.01 -0.04 1.80 1.92 1wf1A2 ARG 73 HG2 0.01 -0.12 -0.03 -0.04 1.67 1.49 1wf1A2 ARG 73 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 1wf1A2 ARG 73 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1wf1A2 ARG 73 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 1wf1A2 HIS 74 H 0.12 -0.01 -0.12 -0.55 8.41 7.86 1wf1A2 HIS 74 HA -0.12 0.24 0.35 -0.75 4.63 4.34 1wf1A2 HIS 74 HB2 -0.00 -0.08 0.04 -0.04 3.26 3.18 1wf1A2 HIS 74 HB3 0.00 0.17 -0.03 -0.04 3.20 3.30 1wf1A2 HIS 74 HD2 -0.01 -0.16 -0.01 -0.04 6.97 6.75 1wf1A2 HIS 74 HE1 0.05 0.01 0.05 -0.04 7.75 7.82 1wf1A2 ALA 75 H -0.17 0.00 -1.02 -0.55 8.40 6.66 1wf1A2 ALA 75 HA -0.95 0.18 0.54 -0.75 4.34 3.36 1wf1A2 ALA 75 HB3 0.02 0.06 -0.07 -0.04 1.41 1.38 1wf1A2 ARG 76 H -0.09 0.38 0.05 -0.55 8.46 8.25 1wf1A2 ARG 76 HA -0.06 -0.00 0.36 -0.75 4.34 3.88 1wf1A2 ARG 76 HB2 -0.05 0.10 0.29 -0.04 1.90 2.20 1wf1A2 ARG 76 HB3 -0.05 0.02 -0.00 -0.04 1.80 1.73 1wf1A2 ARG 76 HG2 -0.02 -0.03 0.15 -0.04 1.67 1.72 1wf1A2 ARG 76 HG3 -0.02 0.04 0.11 -0.04 1.67 1.76 1wf1A2 ARG 76 HD2 -0.03 0.00 0.05 -0.04 3.22 3.19 1wf1A2 ARG 76 HD3 -0.02 -0.03 0.08 -0.04 3.22 3.21 1wf1A2 ALA 77 H -0.17 0.46 -0.63 -0.55 8.40 7.51 1wf1A2 ALA 77 HA -0.15 0.03 0.44 -0.75 4.34 3.90 1wf1A2 ALA 77 HB3 -0.10 0.07 0.03 -0.04 1.41 1.37 1wf1A2 ALA 78 H -0.49 0.32 -0.14 -0.55 8.40 7.54 1wf1A2 ALA 78 HA -2.40 0.06 0.44 -0.75 4.34 1.68 1wf1A2 ALA 78 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1wf1A2 VAL 79 H -0.22 0.70 -0.33 -0.55 8.24 7.84 1wf1A2 VAL 79 HA 0.02 -0.02 0.29 -0.75 4.13 3.66 1wf1A2 VAL 79 HB -0.06 0.08 0.14 -0.04 2.12 2.23 1wf1A2 VAL 79 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1wf1A2 VAL 79 HG23 0.03 -0.02 -0.32 -0.04 0.95 0.60 1wf1A2 LEU 80 H -0.11 0.58 0.07 -0.55 8.37 8.36 1wf1A2 LEU 80 HA -0.05 0.09 0.48 -0.75 4.35 4.11 1wf1A2 LEU 80 HB2 -0.07 0.03 0.10 -0.04 1.64 1.65 1wf1A2 LEU 80 HB3 -0.04 0.01 0.06 -0.04 1.64 1.62 1wf1A2 LEU 80 HG -0.06 0.14 0.18 -0.04 1.64 1.86 1wf1A2 LEU 80 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1wf1A2 LEU 80 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1wf1A2 GLY 81 H -0.23 0.44 -0.10 -0.55 8.43 7.99 1wf1A2 GLY 81 HA2 -0.05 -0.06 0.31 -0.51 4.01 3.70 1wf1A2 GLY 81 HA3 -0.23 0.10 0.31 -0.51 4.01 3.68 1wf1A2 GLU 82 H -0.25 0.25 -0.69 -0.55 8.60 7.37 1wf1A2 GLU 82 HA -0.08 0.07 0.75 -0.75 4.29 4.28 1wf1A2 GLU 82 HB2 -0.12 0.15 0.15 -0.04 2.09 2.22 1wf1A2 GLU 82 HB3 -0.10 -0.16 -0.04 -0.04 1.99 1.65 1wf1A2 GLU 82 HG2 -0.43 -0.03 -0.07 -0.04 2.34 1.77 1wf1A2 GLU 82 HG3 -1.67 -0.10 -0.02 -0.04 2.34 0.51 1wf1A2 ASN 83 H -0.04 0.74 0.17 -0.55 8.53 8.85 1wf1A2 ASN 83 HA 0.03 -0.13 0.46 -0.75 4.76 4.36 1wf1A2 ASN 83 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 1wf1A2 ASN 83 HB3 -0.01 -0.06 0.23 -0.04 2.79 2.90 1wf1A2 ASN 83 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1wf1A2 ASN 83 HD22 0.01 -0.09 -0.02 -0.04 7.74 7.60 1wf1A2 GLY 84 H 0.02 0.32 0.29 -0.55 8.43 8.51 1wf1A2 GLY 84 HA2 0.01 -0.14 0.36 -0.51 4.01 3.73 1wf1A2 GLY 84 HA3 0.00 0.20 0.87 -0.51 4.01 4.56 1wf1A2 ARG 85 H 0.01 0.85 0.14 -0.55 8.46 8.90 1wf1A2 ARG 85 HA 0.01 0.05 0.47 -0.75 4.34 4.11 1wf1A2 ARG 85 HB2 -0.00 0.35 0.22 -0.04 1.90 2.42 1wf1A2 ARG 85 HB3 0.02 -0.15 -0.05 -0.04 1.80 1.58 1wf1A2 ARG 85 HG2 0.01 -0.12 0.17 -0.04 1.67 1.68 1wf1A2 ARG 85 HG3 -0.00 0.09 0.08 -0.04 1.67 1.80 1wf1A2 ARG 85 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.13 1wf1A2 ARG 85 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 1wf1A2 VAL 86 H 0.01 0.17 0.22 -0.55 8.24 8.10 1wf1A2 VAL 86 HA 0.02 0.24 1.13 -0.75 4.13 4.75 1wf1A2 VAL 86 HB 0.01 0.05 -0.22 -0.04 2.12 1.92 1wf1A2 VAL 86 HG13 0.01 0.01 0.03 -0.04 0.97 0.97 1wf1A2 VAL 86 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.60 1wf1A2 LEU 87 H 0.01 0.80 0.28 -0.55 8.37 8.92 1wf1A2 LEU 87 HA 0.01 0.11 0.76 -0.75 4.35 4.48 1wf1A2 LEU 87 HB2 0.03 0.11 -0.27 -0.04 1.64 1.47 1wf1A2 LEU 87 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1wf1A2 LEU 87 HG 0.02 0.06 0.10 -0.04 1.64 1.77 1wf1A2 LEU 87 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 1wf1A2 LEU 87 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.69 1wf1A2 ALA 88 H 0.01 0.25 0.11 -0.55 8.40 8.22 1wf1A2 ALA 88 HA 0.00 0.06 0.38 -0.75 4.34 4.03 1wf1A2 ALA 88 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1wf1A2 GLY 89 H 0.01 0.01 -0.59 -0.55 8.43 7.31 1wf1A2 GLY 89 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 1wf1A2 GLY 89 HA3 0.01 0.23 0.80 -0.51 4.01 4.54 1wf1A2 GLN 90 H 0.01 0.20 -0.13 -0.55 8.47 8.00 1wf1A2 GLN 90 HA 0.01 0.21 0.83 -0.75 4.36 4.66 1wf1A2 GLN 90 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 1wf1A2 GLN 90 HB3 0.01 0.06 0.00 -0.04 2.02 2.06 1wf1A2 GLN 90 HG2 0.01 0.03 -0.03 -0.04 2.40 2.38 1wf1A2 GLN 90 HG3 0.01 -0.06 -0.20 -0.04 2.39 2.09 1wf1A2 GLN 90 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1wf1A2 GLN 90 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 1wf1A2 THR 91 H 0.01 0.15 0.12 -0.55 8.28 8.01 1wf1A2 THR 91 HA 0.01 0.16 0.65 -0.75 4.39 4.46 1wf1A2 THR 91 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 1wf1A2 THR 91 HG23 0.01 0.05 -0.17 -0.04 1.22 1.08 1wf1A2 LEU 92 H 0.02 0.34 0.35 -0.55 8.37 8.54 1wf1A2 LEU 92 HA 0.02 0.07 0.24 -0.75 4.35 3.92 1wf1A2 LEU 92 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 1wf1A2 LEU 92 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 1wf1A2 LEU 92 HG 0.03 -0.00 -0.18 -0.04 1.64 1.45 1wf1A2 LEU 92 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 1wf1A2 LEU 92 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1wf1A2 ASP 93 H 0.01 0.12 -0.08 -0.55 8.40 7.90 1wf1A2 ASP 93 HA 0.04 0.14 0.74 -0.75 4.63 4.80 1wf1A2 ASP 93 HB2 0.04 -0.11 0.08 -0.04 2.71 2.69 1wf1A2 ASP 93 HB3 0.09 -0.02 0.06 -0.04 2.70 2.79 1wf1A2 ILE 94 H 0.06 0.26 0.24 -0.55 8.25 8.25 1wf1A2 ILE 94 HA 0.09 0.44 1.08 -0.75 4.18 5.04 1wf1A2 ILE 94 HB 0.08 0.08 0.11 -0.04 1.89 2.11 1wf1A2 ILE 94 HG12 0.10 -0.07 -0.23 -0.04 1.49 1.24 1wf1A2 ILE 94 HG13 0.07 0.00 -0.52 -0.04 1.21 0.72 1wf1A2 ILE 94 HG23 0.18 -0.03 -0.09 -0.04 0.93 0.94 1wf1A2 ILE 94 HD13 0.24 -0.00 -0.19 -0.04 0.88 0.88 1wf1A2 ASN 95 H 0.19 0.27 0.27 -0.55 8.53 8.71 1wf1A2 ASN 95 HA 0.08 0.12 0.55 -0.75 4.76 4.75 1wf1A2 ASN 95 HB2 0.14 -0.02 -0.19 -0.04 2.88 2.77 1wf1A2 ASN 95 HB3 0.07 0.09 -0.01 -0.04 2.79 2.89 1wf1A2 ASN 95 HD21 0.03 -0.06 0.09 -0.04 7.03 7.05 1wf1A2 ASN 95 HD22 0.03 0.00 0.07 -0.04 7.74 7.80 1wf1A2 MET 96 H 0.06 0.14 0.14 -0.55 8.47 8.26 1wf1A2 MET 96 HA 0.10 0.17 0.62 -0.75 4.52 4.66 1wf1A2 MET 96 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 1wf1A2 MET 96 HB3 0.04 0.14 -0.03 -0.04 2.03 2.14 1wf1A2 MET 96 HG2 0.05 -0.05 0.04 -0.04 2.63 2.62 1wf1A2 MET 96 HG3 0.02 -0.02 0.08 -0.04 2.56 2.60 1wf1A2 MET 96 HE3 0.07 -0.02 0.18 -0.04 2.10 2.29 1wf1A2 ALA 97 H 0.12 0.34 0.09 -0.55 8.40 8.40 1wf1A2 ALA 97 HA 0.07 0.01 0.41 -0.75 4.34 4.08 1wf1A2 ALA 97 HB3 0.12 -0.01 -0.06 -0.04 1.41 1.42 1wf1A2 GLY 98 H -0.02 0.11 0.04 -0.55 8.43 8.02 1wf1A2 GLY 98 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1wf1A2 GLY 98 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 1wf1A2 GLU 99 H -0.04 0.12 0.10 -0.55 8.60 8.24 1wf1A2 GLU 99 HA -0.06 0.20 0.93 -0.75 4.29 4.61 1wf1A2 GLU 99 HB2 -0.07 -0.03 0.15 -0.04 2.09 2.11 1wf1A2 GLU 99 HB3 -0.07 0.12 0.06 -0.04 1.99 2.05 1wf1A2 GLU 99 HG2 -0.17 0.02 -0.00 -0.04 2.34 2.15 1wf1A2 GLU 99 HG3 -0.12 0.03 -0.11 -0.04 2.34 2.10 1wf1A2 PRO 100 HA -0.02 0.06 0.47 -0.51 4.44 4.43 1wf1A2 PRO 100 HB2 -0.02 -0.14 0.19 -0.04 2.28 2.26 1wf1A2 PRO 100 HB3 -0.02 0.25 0.22 -0.04 2.02 2.44 1wf1A2 PRO 100 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.01 1wf1A2 PRO 100 HG3 -0.02 0.14 0.18 -0.04 2.03 2.29 1wf1A2 PRO 100 HD2 -0.05 0.03 0.23 -0.04 3.68 3.85 1wf1A2 PRO 100 HD3 -0.04 0.30 0.39 -0.04 3.65 4.26 1wf1A2 LYS 101 H -0.02 0.03 0.10 -0.55 8.42 7.97 1wf1A2 LYS 101 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1wf1A2 LYS 101 HB2 -0.03 0.22 -0.05 -0.04 1.87 1.98 1wf1A2 LYS 101 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 1wf1A2 LYS 101 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 1wf1A2 LYS 101 HG3 -0.02 -0.08 -0.08 -0.04 1.46 1.23 1wf1A2 LYS 101 HD2 -0.03 0.03 -0.14 -0.04 1.69 1.51 1wf1A2 LYS 101 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 1wf1A2 LYS 101 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1wf1A2 LYS 101 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1wf1A2 PRO 102 HA -0.02 0.15 0.43 -0.51 4.44 4.50 1wf1A2 PRO 102 HB2 -0.01 0.06 0.11 -0.04 2.28 2.39 1wf1A2 PRO 102 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 1wf1A2 PRO 102 HG2 -0.01 0.07 0.08 -0.04 2.03 2.14 1wf1A2 PRO 102 HG3 -0.01 -0.03 0.04 -0.04 2.03 1.98 1wf1A2 PRO 102 HD2 -0.01 0.13 0.11 -0.04 3.68 3.87 1wf1A2 PRO 102 HD3 -0.01 -0.03 0.17 -0.04 3.65 3.74 1wf1A2 ASP 103 H -0.02 0.54 0.24 -0.55 8.40 8.61 1wf1A2 ASP 103 HA -0.01 0.19 0.96 -0.75 4.63 5.01 1wf1A2 ASP 103 HB2 -0.02 0.04 -0.09 -0.04 2.71 2.60 1wf1A2 ASP 103 HB3 -0.02 -0.01 -0.09 -0.04 2.70 2.55 1wf1A2 ARG 104 H -0.01 0.29 0.15 -0.55 8.46 8.33 1wf1A2 ARG 104 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1wf1A2 ARG 104 HB2 -0.01 0.03 -0.09 -0.04 1.90 1.79 1wf1A2 ARG 104 HB3 -0.02 0.14 0.04 -0.04 1.80 1.92 1wf1A2 ARG 104 HG2 -0.01 -0.05 -0.59 -0.04 1.67 0.98 1wf1A2 ARG 104 HG3 -0.01 -0.04 -0.19 -0.04 1.67 1.38 1wf1A2 ARG 104 HD2 -0.01 0.25 -0.16 -0.04 3.22 3.26 1wf1A2 ARG 104 HD3 -0.01 -0.11 -0.14 -0.04 3.22 2.91 1wf1A2 SER 105 H -0.00 0.17 0.06 -0.55 8.46 8.14 1wf1A2 SER 105 HA -0.00 0.12 0.76 -0.75 4.49 4.62 1wf1A2 SER 105 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 1wf1A2 SER 105 HB3 0.01 0.03 0.21 -0.04 3.93 4.13 1wf1A2 GLY 106 H -0.00 0.24 -0.05 -0.55 8.43 8.07 1wf1A2 GLY 106 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.85 1wf1A2 GLY 106 HA3 -0.00 0.23 0.78 -0.51 4.01 4.51 1wf1A2 PRO 107 HA -0.00 0.13 0.50 -0.51 4.44 4.55 1wf1A2 PRO 107 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1wf1A2 PRO 107 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1wf1A2 PRO 107 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1wf1A2 PRO 107 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1wf1A2 PRO 107 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1wf1A2 PRO 107 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 1wf1A2 SER 108 H -0.00 0.08 -0.00 -0.55 8.46 7.99 1wf1A2 SER 108 HA -0.00 0.05 0.49 -0.75 4.49 4.27 1wf1A2 SER 108 HB2 -0.00 0.08 -0.00 -0.04 3.95 3.98 1wf1A2 SER 108 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 1wf1A2 SER 109 H -0.01 0.10 0.19 -0.55 8.46 8.20 1wf1A2 SER 109 HA -0.01 0.20 0.63 -0.75 4.49 4.56 1wf1A2 SER 109 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.86 1wf1A2 SER 109 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 1wf1A2 GLY 110 H -0.01 0.16 0.03 -0.55 8.43 8.06 1wf1A2 GLY 110 HA2 -0.00 0.15 0.24 -0.51 4.01 3.89 1wf1A2 GLY 110 HA3 -0.01 0.05 0.17 -0.51 4.01 3.71